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The set of valley–ridge inflection points on the potential energy surface of water
1999
Physical Chemistry, Chemical Physics - PCCP
The MP2/6-31G** potential energy surface (PES) of the water molecule is used as a model to locate curves of valley ridge inÑection (VRI) points. Crossing points between VRI curves and approximations of the reaction path allow the identiÐcation of a symmetric bifurcation of the reaction path. The VRI points are calculated with the help of BraninÏs method. The recently proposed method of following the reduced gradient is used to calculate reaction path approximations of "" inversion ÏÏ and
doi:10.1039/a905926a
fatcat:htcidr5prrcuxhin5qinc3gduy